smutao / LModeA-nanoLinks
calculate chemical bond strength in solids, surfaces and molecules
☆23Updated 2 years ago
Alternatives and similar repositories for LModeA-nano
Users that are interested in LModeA-nano are comparing it to the libraries listed below
Sorting:
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 9 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- ☆18Updated 6 years ago
- 2017-09-26 Linux source.☆14Updated 3 years ago
- ☆17Updated 4 years ago
- Tracking citations of atomistic simulation engines☆23Updated last week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A Computational Chemistry DataBase☆41Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆41Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Gaussian Approximation Potential Training☆17Updated 3 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 5 months ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆17Updated 10 months ago
- ☆44Updated 5 years ago
- ☆30Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- ☆15Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆18Updated 4 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 4 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆14Updated 3 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Extended conductor-like polarizable continuum solvation model☆20Updated 4 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated 3 weeks ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated 2 weeks ago